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[(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate

PubChem CID: 162862294

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Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1340.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C38H44O11
Prediction Swissadme 0.0
Inchi Key GEALFMURVHPFRS-WFHOPHNXSA-N
Fcsp3 0.5263157894736842
Logs -4.664
Rotatable Bond Count 11.0
Logd 3.041
Compound Name [(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 676.288
Formal Charge 0.0
Monoisotopic Mass 676.288
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 676.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.70413028979592
Inchi InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,26-31,45H,8,19-20H2,1-7H3/t26-,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1
Smiles CC[C@]1(CC(=O)[C@@H]2[C@@]3([C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C([C@@H]([C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)(C)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
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